2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole

C21H21N3OS — CID 134134511

IUPAC2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole
SMILESc1ccc(C(OCCCCn2ccnc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3OS/c1-2-8-17(9-3-1)20(21-23-18-10-4-5-11-19(18)26-21)25-15-7-6-13-24-14-12-22-16-24/h1-5,8-12,14,16,20H,6-7,13,15H2
InChIKeySTTIFYNTEBKOGA-UHFFFAOYSA-N
MW363.49 g/mol
LogP5.08
Rot. Bonds8

About 2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole

2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole (PubChem CID 134134511) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole
PubChem CID134134511
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole
SMILESc1ccc(C(OCCCCn2ccnc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3OS/c1-2-8-17(9-3-1)20(21-23-18-10-4-5-11-19(18)26-21)25-15-7-6-13-24-14-12-22-16-24/h1-5,8-12,14,16,20H,6-7,13,15H2
InChIKeySTTIFYNTEBKOGA-UHFFFAOYSA-N
XLogP5.08
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole (CID 134134511) is 2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole is c1ccc(C(OCCCCn2ccnc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole?
The InChIKey is STTIFYNTEBKOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-2-8-17(9-3-1)20(21-23-18-10-4-5-11-19(18)26-21)25-15-7-6-13-24-14-12-22-16-24/h1-5,8-12,14,16,20H,6-7,13,15H2.
What are the key properties of 2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole?
2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole has a molecular weight of 363.49 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 134134511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).